Structure info
Layer group p6/mmm
Layer group number 80
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.197
Heat of formation [eV/atom] 0.008
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.134 -0.000 0.000 Yes
2 -3.567 6.178 0.000 Yes
3 0.000 0.000 18.504 No
Lengths [Å] 7.134 7.134 18.504
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 80
Layer group p6/mmm
Space group number (bulk in AA-stacking) 191
Space group (bulk in AA-stacking) P6/mmm
Point group 6/mmm
Inversion symmetry Yes
Structure data
Formula Ag2Br6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 44.074
Thickness [Å] 3.477

Ag2Br6 (2AgBr3-6)
Heat of formation [eV/atom] 0.01
Energy above convex hull [eV/atom] 0.20
Monolayers from C2DB
Ag4Br4 (4AgBr-1) -0.35 eV/atom
Ag4Br4 (4AgBr-2) -0.34 eV/atom
Ag6Br6 (6AgBr-1) -0.34 eV/atom
Ag2Br2 (2AgBr-1) -0.34 eV/atom
Ag2Br2 (2AgBr-2) -0.34 eV/atom
Ag6Br6 (6AgBr-2) -0.34 eV/atom
Ag6Br6 (6AgBr-3) -0.33 eV/atom
Ag2Br2 (2AgBr-3) -0.33 eV/atom
Ag5Br5 (5AgBr-1) -0.33 eV/atom
Ag6Br6 (6AgBr-4) -0.32 eV/atom
Ag8Br8 (8AgBr-1) -0.32 eV/atom
Ag12Br12 (12AgBr-1) -0.32 eV/atom
Ag3Br3 (3AgBr-1) -0.32 eV/atom
Ag2Br2 (2AgBr-4) -0.31 eV/atom
Ag3Br3 (3AgBr-2) -0.31 eV/atom
Ag3Br3 (3AgBr-3) -0.31 eV/atom
Ag2Br2 (2AgBr-5) -0.30 eV/atom
Ag3Br3 (3AgBr-4) -0.30 eV/atom
Ag8Br8 (8AgBr-2) -0.30 eV/atom
Ag8Br8 (8AgBr-3) -0.30 eV/atom
Ag6Br6 (6AgBr-5) -0.30 eV/atom
AgBr (1AgBr-1) -0.30 eV/atom
Ag2Br2 (2AgBr-6) -0.29 eV/atom
Ag2Br4 (2AgBr2-1) -0.24 eV/atom
Ag4Br8 (4AgBr2-1) -0.24 eV/atom
Ag6Br12 (6AgBr2-1) -0.23 eV/atom
Ag2Br4 (2AgBr2-2) -0.20 eV/atom
AgBr2 (1AgBr2-1) -0.19 eV/atom
Ag2Br6 (2AgBr3-1) -0.19 eV/atom
Ag2Br6 (2AgBr3-2) -0.19 eV/atom
Ag4Br8 (4AgBr2-2) -0.19 eV/atom
Ag2Br6 (2AgBr3-3) -0.18 eV/atom
Ag4Br12 (4AgBr3-1) -0.16 eV/atom
AgBr3 (1AgBr3-1) -0.16 eV/atom
Ag2Br6 (2AgBr3-4) -0.15 eV/atom
AgBr2 (1AgBr2-2) -0.13 eV/atom
AgBr2 (1AgBr2-3) -0.09 eV/atom
Ag2Br6 (2AgBr3-5) -0.06 eV/atom
Ag2Br6, (2AgBr3-6) 0.01 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
Bulk crystals from OQMD123
AgBr -0.32 eV/atom
Ag4Br6 -0.28 eV/atom
Ag4 0.00 eV/atom
Br4 0.00 eV/atom

AB3/2AgBr3/6/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.79

Cij (N/m) xx yy xy
xx 6.89 10.08 -0.07
yy 10.19 6.97 -0.04
xy 0.00 0.00 -3.04
Stiffness tensor eigenvalues
Eigenvalue 0 -3.21 N/m
Eigenvalue 1 -3.04 N/m
Eigenvalue 2 17.07 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -6.733
DOS BZ

AB3/2AgBr3/6/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.59
1 Ag 0.59
2 Br -0.20
3 Br -0.20
4 Br -0.20
5 Br -0.20
6 Br -0.20
7 Br -0.20

AB3/2AgBr3/6/rpa-pol-x.png AB3/2AgBr3/6/rpa-pol-z.png
AB3/2AgBr3/6/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 70.708
Interband polarizability (y) [Å] 70.708
Interband polarizability (z) [Å] 0.412
Plasma frequency (x) [eV Å0.5] 2.965
Plasma frequency (y) [eV Å0.5] 2.965

Miscellaneous details
Unique ID 2AgBr3-6
Number of atoms 8
Number of species 2
Formula Ag2Br6
Reduced formula AgBr3
Stoichiometry AB3
Unit cell area [Å2] 44.074
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/AgBr3/Ag2Br6-4a0a135ffc1d
Old uid Ag2Br6-4a0a135ffc1d
Space group (bulk in AA-stacking) P6/mmm
Space group number (bulk in AA-stacking) 191
Point group 6/mmm
Inversion symmetry Yes
Layer group number 80
Layer group p6/mmm
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.477
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.355
Fermi level wrt. vacuum (PBE) [eV] -6.733
minhessianeig -1.791
Dynamically stable No
Interband polarizability (x) [Å] 70.708
Interband polarizability (y) [Å] 70.708
Interband polarizability (z) [Å] 0.412
Plasma frequency (x) [eV Å0.5] 2.965
Plasma frequency (y) [eV Å0.5] 2.965
Energy [eV] -15.124
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.197
Heat of formation [eV/atom] 0.008